DFT Studies on Electronic, Elastic, Thermoelectric and Optical Properties of New Half-Heusler XRhZ (X = V, Nb and Z = Si, Ge) Semiconductors
Density functional theory is used to explore the physical properties of the new half-Heusler alloys XRhZ (X =V, Nb and Z = Si, Ge). The exchange-correlation effects were treated by the TB-mBJ potential. The four studied compounds are nonmagnetic semiconductor with an indirect band gap. The formation...
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| Format: | Article |
| Language: | English |
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V.N. Karazin Kharkiv National University Publishing
2024-03-01
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| Series: | East European Journal of Physics |
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| Online Access: | https://periodicals.karazin.ua/eejp/article/view/22616 |
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| author | Bendehiba Sid Ahmed Besbes Anissa Djelti Radouan Najwa Al Bouzieh I. Kars Durukan Noureddine Amrane |
| author_facet | Bendehiba Sid Ahmed Besbes Anissa Djelti Radouan Najwa Al Bouzieh I. Kars Durukan Noureddine Amrane |
| author_sort | Bendehiba Sid Ahmed |
| collection | DOAJ |
| description | Density functional theory is used to explore the physical properties of the new half-Heusler alloys XRhZ (X =V, Nb and Z = Si, Ge). The exchange-correlation effects were treated by the TB-mBJ potential. The four studied compounds are nonmagnetic semiconductor with an indirect band gap. The formation enthalpy, cohesive energy and phonon band structures demonstrated that these semiconductors are structurally and dynamically stable. It was predicted by the elastic study that the XRhZ compounds (X = V, Nb and Z = Si, Ge) have stable mechanical properties, they possess an anisotropic character and reveal the ductile nature with a B/G ratio >1.75. The optical results show an interesting photocatalytic potential for the NbRhSi and NbRhGe semiconductors; they exhibit a high absorption coefficient in the visible domain, which is around 112.104 cm-1. For energies greater than 10 eV (UV domain), the refractive index is less than one. The thermoelectric results confirmed that the XRhZ (X=V, Nb and Z=Si, Ge) compounds are very attractive for thermoelectric devices working in large temperature range including ambient temperature. |
| first_indexed | 2024-03-07T14:32:52Z |
| format | Article |
| id | doaj.art-5040c6243fe24512aa2b17e8a627cb9e |
| institution | Directory Open Access Journal |
| issn | 2312-4334 2312-4539 |
| language | English |
| last_indexed | 2024-03-07T14:32:52Z |
| publishDate | 2024-03-01 |
| publisher | V.N. Karazin Kharkiv National University Publishing |
| record_format | Article |
| series | East European Journal of Physics |
| spelling | doaj.art-5040c6243fe24512aa2b17e8a627cb9e2024-03-05T22:41:10ZengV.N. Karazin Kharkiv National University PublishingEast European Journal of Physics2312-43342312-45392024-03-01129430710.26565/2312-4334-2024-1-2622616DFT Studies on Electronic, Elastic, Thermoelectric and Optical Properties of New Half-Heusler XRhZ (X = V, Nb and Z = Si, Ge) SemiconductorsBendehiba Sid Ahmed0Besbes Anissa1Djelti Radouan2Najwa Al Bouzieh3I. Kars Durukan4Noureddine Amrane5Technology and Solids Properties Laboratory, University of Mostaganem (UMAB), AlgeriaTechnology and Solids Properties Laboratory, University of Mostaganem (UMAB), AlgeriaTechnology and Solids Properties Laboratory, University of Mostaganem (UMAB), AlgeriaPhysics Department, College of Science, United Arab Emirates University (UAEU), Al Ain, UAEDepartment of Physics, Faculty of Science, Gazi University, Ankara, TurkeyPhysics Department, College of Science, United Arab Emirates University (UAEU), Al Ain, UAEDensity functional theory is used to explore the physical properties of the new half-Heusler alloys XRhZ (X =V, Nb and Z = Si, Ge). The exchange-correlation effects were treated by the TB-mBJ potential. The four studied compounds are nonmagnetic semiconductor with an indirect band gap. The formation enthalpy, cohesive energy and phonon band structures demonstrated that these semiconductors are structurally and dynamically stable. It was predicted by the elastic study that the XRhZ compounds (X = V, Nb and Z = Si, Ge) have stable mechanical properties, they possess an anisotropic character and reveal the ductile nature with a B/G ratio >1.75. The optical results show an interesting photocatalytic potential for the NbRhSi and NbRhGe semiconductors; they exhibit a high absorption coefficient in the visible domain, which is around 112.104 cm-1. For energies greater than 10 eV (UV domain), the refractive index is less than one. The thermoelectric results confirmed that the XRhZ (X=V, Nb and Z=Si, Ge) compounds are very attractive for thermoelectric devices working in large temperature range including ambient temperature.https://periodicals.karazin.ua/eejp/article/view/22616half-heusler alloyssemiconductorelastic propertiesseebeck coefficientmerit factorabsorption coefficientreflectivity |
| spellingShingle | Bendehiba Sid Ahmed Besbes Anissa Djelti Radouan Najwa Al Bouzieh I. Kars Durukan Noureddine Amrane DFT Studies on Electronic, Elastic, Thermoelectric and Optical Properties of New Half-Heusler XRhZ (X = V, Nb and Z = Si, Ge) Semiconductors East European Journal of Physics half-heusler alloys semiconductor elastic properties seebeck coefficient merit factor absorption coefficient reflectivity |
| title | DFT Studies on Electronic, Elastic, Thermoelectric and Optical Properties of New Half-Heusler XRhZ (X = V, Nb and Z = Si, Ge) Semiconductors |
| title_full | DFT Studies on Electronic, Elastic, Thermoelectric and Optical Properties of New Half-Heusler XRhZ (X = V, Nb and Z = Si, Ge) Semiconductors |
| title_fullStr | DFT Studies on Electronic, Elastic, Thermoelectric and Optical Properties of New Half-Heusler XRhZ (X = V, Nb and Z = Si, Ge) Semiconductors |
| title_full_unstemmed | DFT Studies on Electronic, Elastic, Thermoelectric and Optical Properties of New Half-Heusler XRhZ (X = V, Nb and Z = Si, Ge) Semiconductors |
| title_short | DFT Studies on Electronic, Elastic, Thermoelectric and Optical Properties of New Half-Heusler XRhZ (X = V, Nb and Z = Si, Ge) Semiconductors |
| title_sort | dft studies on electronic elastic thermoelectric and optical properties of new half heusler xrhz x v nb and z si ge semiconductors |
| topic | half-heusler alloys semiconductor elastic properties seebeck coefficient merit factor absorption coefficient reflectivity |
| url | https://periodicals.karazin.ua/eejp/article/view/22616 |
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